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Zn-NH-MOF two-dimensional model

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1primary papers
1material records
4linked samples
3linked measurements
15linked results
2024–2024publication span

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1 papers

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Paper and reported nameFormula and componentsStructure contextSource
Zn-NH-MOF two-dimensional model2024 · Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric ApplicationsZn-NH-MOF; Zn/C/N/H frameworkZn nodes coordinated by nitrogen donors; wavy geometry has tetrahedral Zn coordination and flat geometry square-planar Zn coordination. · Nitrogen- and hydrogen-containing conjugated carbon network.2D · Model SystemModelled as monolayer, AA-stacked, serrated, and flat/wavy variants; wavy structures were energetically favoured after phonon analysis.main p.1, article p.3976 · Abstract